MMsINC Database Search


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MMsINC code: MMs02118482

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(CCc1ccc(N)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-5,7-10H,6,11,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8684 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.59588	SlogP: 3.39269	Reactive groups: 0

Topological Properties
Globularity: 0.0503607	Sterimol/B1: 2.5787	Sterimol/B2: 3.62202	Sterimol/B3: 3.62463
Sterimol/B4: 5.68658	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 502.461	Positive charged surface: 305.03	Negative charged surface: 197.431	Volume: 252.375
Hydrophobic surface: 407.728	Hydrophilic surface: 94.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.